Ligand-Enhanced Negative Images Optimized for Docking Rescoring

Despite the pivotal role of molecular docking in modern drug discovery, the default docking scoring functions often fail to recognize active ligands in virtual screening campaigns. Negative image-based rescoring improves docking enrichment by comparing the shape/electrostatic potential (ESP) of the...

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Detalles Bibliográficos
Autores principales: Kurkinen, Sami T., Lehtonen, Jukka V., Pentikäinen, Olli T., Postila, Pekka A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9323918/
https://www.ncbi.nlm.nih.gov/pubmed/35887220
http://dx.doi.org/10.3390/ijms23147871

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9323918/
https://www.ncbi.nlm.nih.gov/pubmed/35887220
http://dx.doi.org/10.3390/ijms23147871

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